REMARK Name = LIG001881 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.445 0.704 -0.474 0.00 0.00 +0.022 C ATOM 2 C LIG 1 0.996 -0.245 -1.549 0.00 0.00 +0.023 C ATOM 3 C LIG 1 2.519 -0.379 -1.444 0.00 0.00 +0.085 C ATOM 4 N LIG 1 3.010 -0.757 -0.104 0.00 0.00 -0.294 NA ATOM 5 C LIG 1 2.518 0.199 0.898 0.00 0.00 +0.085 C ATOM 6 C LIG 1 0.994 0.342 0.919 0.00 0.00 +0.023 C ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 -1.072 3.023 -1.703 0.00 0.00 +0.044 C ATOM 8 C LIG 1 -1.782 1.844 -1.089 0.00 0.00 -0.045 A ATOM 9 C LIG 1 -1.080 0.759 -0.517 0.00 0.00 -0.038 A ATOM 10 C LIG 1 -1.830 -0.314 -0.005 0.00 0.00 +0.051 A ATOM 11 C LIG 1 -3.227 -0.282 -0.008 0.00 0.00 +0.142 A ATOM 12 C LIG 1 -3.940 0.776 -0.592 0.00 0.00 +0.076 A ATOM 13 C LIG 1 -3.196 1.833 -1.118 0.00 0.00 +0.030 A BRANCH 12 14 ATOM 14 N LIG 1 -5.339 0.731 -0.573 0.00 0.00 -0.281 N ATOM 15 H LIG 1 -5.721 -0.147 -0.244 0.00 0.00 +0.155 HD BRANCH 14 16 ATOM 16 C LIG 1 -6.356 1.616 -0.892 0.00 0.00 +0.221 A ATOM 17 N LIG 1 -7.596 1.165 -0.636 0.00 0.00 -0.198 NA ATOM 18 C LIG 1 -8.652 1.963 -0.891 0.00 0.00 +0.147 A ATOM 19 C LIG 1 -8.475 3.237 -1.414 0.00 0.00 +0.099 A ATOM 20 CL LIG 1 -9.769 4.317 -1.752 0.00 0.00 -0.078 Cl ATOM 21 C LIG 1 -7.175 3.618 -1.645 0.00 0.00 +0.137 A ATOM 22 N LIG 1 -6.110 2.834 -1.390 0.00 0.00 -0.221 NA BRANCH 18 23 ATOM 23 N LIG 1 -9.972 1.515 -0.603 0.00 0.00 -0.297 N ATOM 24 H LIG 1 -10.553 1.709 -1.430 0.00 0.00 +0.154 HD BRANCH 23 25 ATOM 25 C LIG 1 -10.396 0.348 0.081 0.00 0.00 +0.058 A ATOM 26 C LIG 1 -11.682 -0.204 -0.094 0.00 0.00 +0.110 A ATOM 27 C LIG 1 -12.084 -1.361 0.597 0.00 0.00 +0.029 A ATOM 28 C LIG 1 -11.241 -1.943 1.538 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -10.001 -1.370 1.788 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -9.592 -0.236 1.075 0.00 0.00 +0.025 A BRANCH 26 31 ATOM 31 S LIG 1 -12.848 0.489 -1.253 0.00 0.00 +0.001 S ATOM 32 O LIG 1 -12.091 1.317 -2.181 0.00 0.00 -0.169 OA ATOM 33 O LIG 1 -13.645 -0.609 -1.769 0.00 0.00 -0.169 OA BRANCH 31 34 ATOM 34 C LIG 1 -13.919 1.570 -0.300 0.00 0.00 +0.130 C ATOM 35 C LIG 1 -14.758 0.812 0.726 0.00 0.00 +0.032 C ATOM 36 C LIG 1 -13.154 2.714 0.357 0.00 0.00 +0.032 C ENDBRANCH 31 34 ENDBRANCH 26 31 ENDBRANCH 23 25 ENDBRANCH 18 23 ENDBRANCH 14 16 ENDBRANCH 12 14 BRANCH 11 37 ATOM 37 O LIG 1 -3.939 -1.337 0.519 0.00 0.00 -0.488 OA BRANCH 37 38 ATOM 38 C LIG 1 -3.829 -1.401 1.953 0.00 0.00 +0.167 C ATOM 39 C LIG 1 -3.349 -2.801 2.322 0.00 0.00 +0.051 C ATOM 40 C LIG 1 -5.210 -1.135 2.546 0.00 0.00 +0.051 C ENDBRANCH 37 38 ENDBRANCH 11 37 ENDBRANCH 1 9 BRANCH 4 41 ATOM 41 C LIG 1 2.650 -2.149 0.245 0.00 0.00 +0.180 C BRANCH 41 42 ATOM 42 C LIG 1 3.489 -3.133 -0.576 0.00 0.00 +0.227 C ATOM 43 N LIG 1 4.749 -3.348 -0.061 0.00 0.00 -0.313 N ATOM 44 H LIG 1 5.063 -2.750 0.694 0.00 0.00 +0.149 HD ATOM 45 O LIG 1 3.075 -3.674 -1.598 0.00 0.00 -0.274 OA BRANCH 43 46 ATOM 46 C LIG 1 5.735 -4.157 -0.753 0.00 0.00 +0.123 C BRANCH 46 47 ATOM 47 C LIG 1 6.670 -3.316 -1.640 0.00 0.00 +0.120 C BRANCH 47 48 ATOM 48 N LIG 1 7.427 -2.388 -0.796 0.00 0.00 -0.342 N ATOM 49 H LIG 1 6.829 -1.747 -0.280 0.00 0.00 +0.146 HD BRANCH 48 50 ATOM 50 C LIG 1 8.611 -1.782 -1.209 0.00 0.00 +0.028 A ATOM 51 C LIG 1 9.286 -0.984 -0.269 0.00 0.00 +0.036 A ATOM 52 C LIG 1 10.523 -0.469 -0.606 0.00 0.00 +0.051 A ATOM 53 C LIG 1 11.468 0.313 0.188 0.00 0.00 +0.255 C ATOM 54 N LIG 1 12.556 0.543 -0.606 0.00 0.00 -0.222 N ATOM 55 C LIG 1 12.418 -0.070 -1.825 0.00 0.00 +0.254 C ATOM 56 O LIG 1 13.198 -0.103 -2.759 0.00 0.00 -0.270 OA ATOM 57 O LIG 1 11.287 0.628 1.349 0.00 0.00 -0.270 OA ATOM 58 C LIG 1 11.107 -0.713 -1.827 0.00 0.00 +0.050 A ATOM 59 C LIG 1 10.483 -1.484 -2.784 0.00 0.00 +0.015 A ATOM 60 C LIG 1 9.232 -2.030 -2.455 0.00 0.00 +0.024 A BRANCH 54 61 ATOM 61 C LIG 1 13.809 1.141 -0.164 0.00 0.00 +0.171 C ATOM 62 C LIG 1 14.518 0.148 0.763 0.00 0.00 +0.240 C ATOM 63 O LIG 1 14.512 -1.070 0.585 0.00 0.00 -0.273 OA ATOM 64 N LIG 1 15.203 0.693 1.816 0.00 0.00 -0.255 N ATOM 65 H LIG 1 15.715 0.021 2.374 0.00 0.00 +0.158 HD ATOM 66 C LIG 1 14.720 1.729 2.568 0.00 0.00 +0.219 C ATOM 67 O LIG 1 15.087 1.876 3.733 0.00 0.00 -0.275 OA ATOM 68 C LIG 1 13.658 2.596 1.938 0.00 0.00 +0.098 C ATOM 69 C LIG 1 13.695 2.551 0.419 0.00 0.00 +0.041 C ENDBRANCH 54 61 ENDBRANCH 48 50 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 43 46 ENDBRANCH 41 42 ENDBRANCH 4 41 TORSDOF 16